1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one

C28H30FN5OS — CID 42809633

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one
SMILESCCCN(CCC(=O)N1CCN(c2ccccc2F)CC1)c1nc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C28H30FN5OS/c1-2-14-34(28-21-8-3-5-10-23(21)30-27(31-28)25-12-7-20-36-25)15-13-26(35)33-18-16-32(17-19-33)24-11-6-4-9-22(24)29/h3-12,20H,2,13-19H2,1H3
InChIKeyQWEZLSSHJNDSQS-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.45
Rot. Bonds8

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one (PubChem CID 42809633) has the molecular formula C28H30FN5OS and a molecular weight of 503.65 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one
PubChem CID42809633
Molecular FormulaC28H30FN5OS
Molecular Weight503.65 g/mol
Exact Mass503.22
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one
SMILESCCCN(CCC(=O)N1CCN(c2ccccc2F)CC1)c1nc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C28H30FN5OS/c1-2-14-34(28-21-8-3-5-10-23(21)30-27(31-28)25-12-7-20-36-25)15-13-26(35)33-18-16-32(17-19-33)24-11-6-4-9-22(24)29/h3-12,20H,2,13-19H2,1H3
InChIKeyQWEZLSSHJNDSQS-UHFFFAOYSA-N
XLogP5.45
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethylpiperazin-1-yl)-3-[(2-phenylquinazolin-4-yl)-propylamino]propan-1-one
CID 42809522
N-[(1R)-1-phenylethyl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propanamide
CID 93300017
[4-(2-fluorophenyl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 4584269
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylethanone
CID 16507524
N-(3-fluorophenyl)-3-[2-methoxyethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propanamide
CID 42809643
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)propan-1-one
CID 110332735
2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 110386746
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-N-propylpyrazine-2-carboxamide
CID 5151128
1-[ethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]-2-methylpropan-2-ol
CID 133313174
N-tert-butyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide
CID 113140833
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41394857

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one (CID 42809633) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one is CCCN(CCC(=O)N1CCN(c2ccccc2F)CC1)c1nc(-c2cccs2)nc2ccccc12.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one?
The InChIKey is QWEZLSSHJNDSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5OS/c1-2-14-34(28-21-8-3-5-10-23(21)30-27(31-28)25-12-7-20-36-25)15-13-26(35)33-18-16-32(17-19-33)24-11-6-4-9-22(24)29/h3-12,20H,2,13-19H2,1H3.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one has a molecular weight of 503.65 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[propyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propan-1-one is sourced from PubChem (CID 42809633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).